6-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazole

• ChemBase ID: 790207
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc3scnc3cc2)C1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C18H20N4OS/c1-11(2)7-16-13-9-22(6-5-14(13)20-21-16)18(23)12-3-4-15-17(8-12)24-10-19-15/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,20,21)
• InChIKey: MSBSPNYSPZSBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazole
• Synonyms: 5-(1,3-benzothiazol-6-ylcarbonyl)-3-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7341719
• LogD (pH = 7.4): 2.7347953
• Log P: 2.7348032
• Molar Refractivity: 95.966 cm^3
• Polarizability: 36.93585 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3